Article ; Online: On the temperature dependence of H-U(iso) in the riding hydrogen model.
Acta crystallographica. Section A, Foundations and advances
2014 Volume 70, Issue Pt 4, Page(s) 309–316
Abstract: The temperature dependence of H-U(iso) in N-acetyl-L-4-hydroxyproline monohydrate is investigated ... to be inaccurate, and severely underestimates H-U(iso) below 100 K. Neutron diffraction data ... a more precise determination of the magnitude of H-atom displacements than independent-atom model ...
Abstract | The temperature dependence of H-U(iso) in N-acetyl-L-4-hydroxyproline monohydrate is investigated. Imposing a constant temperature-independent multiplier of 1.2 or 1.5 for the riding hydrogen model is found to be inaccurate, and severely underestimates H-U(iso) below 100 K. Neutron diffraction data at temperatures of 9, 150, 200 and 250 K provide benchmark results for this study. X-ray diffraction data to high resolution, collected at temperatures of 9, 30, 50, 75, 100, 150, 200 and 250 K (synchrotron and home source), reproduce neutron results only when evaluated by aspherical-atom refinement models, since these take into account bonding and lone-pair electron density; both invariom and Hirshfeld-atom refinement models enable a more precise determination of the magnitude of H-atom displacements than independent-atom model refinements. Experimental efforts are complemented by computing displacement parameters following the TLS+ONIOM approach. A satisfactory agreement between all approaches is found. |
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Language | English |
Publishing date | 2014-07 |
Publishing country | United States |
Document type | Journal Article |
ZDB-ID | 2020844-3 |
ISSN | 2053-2733 ; 1600-5724 ; 0108-7673 |
ISSN (online) | 2053-2733 ; 1600-5724 |
ISSN | 0108-7673 |
DOI | 10.1107/S2053273314010626 |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
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